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Lixue Cheng
Lixue Cheng
Microsoft Research
Verified email at microsoft.com - Homepage
Title
Cited by
Cited by
Year
Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis
M Welborn, L Cheng, TF Miller III
Journal of Chemical Theory and Computation 14 (9), 4772-4779, 2018
1962018
A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules
L Cheng, M Welborn, AS Christensen, TF Miller III
The Journal of chemical physics 150 (13), 2019
1272019
Chemical interactions of polyethylene glycols (PEGs) and glycerol with protein functional groups: applications to effects of PEG and glycerol on protein processes
DB Knowles, IA Shkel, NM Phan, M Sternke, E Lingeman, X Cheng, ...
Biochemistry 54 (22), 3528-3542, 2015
1102015
Regression Clustering for Improved Accuracy and Training Costs with Molecular-Orbital-Based Machine Learning
L Cheng, NB Kovachki, M Welborn, TF Miller III
Journal of Chemical Theory and Computation 15 (12), 6668-6677, 2019
642019
Improved accuracy and transferability of molecular-orbital-based machine learning: Organics, transition-metal complexes, non-covalent interactions, and transition states
T Husch, J Sun, L Cheng, SJR Lee, TF Miller III
The Journal of Chemical Physics 154 (6), 2021
502021
Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning
F Lu, L Cheng, RJ DiRisio, JM Finney, MA Boyer, P Moonkaen, J Sun, ...
The Journal of Physical Chemistry A 126 (25), 4013-4024, 2022
172022
The impact of large language models on scientific discovery: a preliminary study using gpt-4
MR AI4Science, MA Quantum
arXiv preprint arXiv:2311.07361, 2023
162023
Thermalized (350K) QM7b, GDB-13, water, and short alkane quantum chemistry dataset including MOB-ML features
L Cheng, M Welborn, AS Christensen, TF Miller III
CaltechDATA, Dataset. https://doi.org/10.22002/D1.1177 1, 1177, 2019
15*2019
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space
L Cheng, J Sun, TF Miller III
Journal of Chemical Theory and Computation 18 (8), 4826–4835, 2022
132022
Quantum approximate optimization via learning-based adaptive optimization.
L Cheng, YQ Chen, SX Zhang, S Zhang
Communications Physics 7 (1), 83, 2024
10*2024
TenCirChem: An efficient quantum computational chemistry package for the NISQ era
W Li, J Allcock, L Cheng, SX Zhang, YQ Chen, JP Mailoa, Z Shuai, ...
Journal of Chemical Theory and Computation 19 (13), 3966-3981, 2023
72023
ODBO: Bayesian optimization with search space prescreening for directed protein evolution
L Cheng, Z Yang, C Hsieh, B Liao, S Zhang
arXiv preprint arXiv:2205.09548, 2022
72022
Molecular-orbital-based machine learning for open-shell and multi-reference systems with kernel addition Gaussian process regression
L Cheng, J Sun, JE Deustua, VC Bhethanabotla, TF Miller III
The Journal of chemical physics 157 (15), 2022
62022
Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process
J Sun, L Cheng, TF Miller III
NeurIPS 2021 AI for Science Workshop, 2021
42021
Molecular dipole moment learning via rotationally equivariant derivative kernels in molecular-orbital-based machine learning
J Sun, L Cheng, TF Miller III
The Journal of Chemical Physics 157 (10), 2022
3*2022
Toward Chemical Accuracy with Shallow Quantum Circuits: A Clifford-Based Hamiltonian Engineering Approach
J Sun, L Cheng, W Li
Journal of Chemical Theory and Computation 20 (2), 695-707, 2024
22024
QM7b-T, GDB-13-T, TM-T, malonaldehyde, BBI, and short alkanes quantum chemistry dataset including MOB-ML features
T Husch, J Sun, L Cheng, SJR Lee, TF Miller III
CaltechDATA. Dataset. https://doi.org/10.22002/D1.1792, 2020
22020
Predicting and Interpreting the Hofmeister Effects of Different Salts with Nucleic Bases and Aromatic Compounds Using Solubility Assay
R Hong, L Cheng, Y Yao, B Knowles, Y Zhang, M Kerins, I Shkel, ...
The FASEB Journal 31 (1_supplement), 766.22-766.22, 2017
22017
Systems and Methods for Determining Molecular Structures with Molecular-Orbital-Based Features
TF Miller III, MG Welborn, L Cheng, T Husch, J Song, N Kovachki, D Burov, ...
US Patent App. 16/817,489, 2020
12020
Stabilizer ground states: theory, algorithms and applications
J Sun, L Cheng, SX Zhang
arXiv preprint arXiv:2403.08441, 2024
2024
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